4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate

C34H44F2N2O5 — CID 89401257

About 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate

4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate (PubChem CID 89401257) has the molecular formula C34H44F2N2O5 and a molecular weight of 598.73 g/mol. Its IUPAC name is 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
• PubChem CID: 89401257
• Molecular Formula: C34H44F2N2O5
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.32
• IUPAC Name: 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
• SMILES: CCCCCC12CCC(C(F)(F)Oc3ccc(/C=C/C(=O)OCCCCOC(=O)c4cc(N)cc(N)c4)cc3)(CC1)CC2
• InChI: InChI=1S/C34H44F2N2O5/c1-2-3-4-13-32-14-17-33(18-15-32,19-16-32)34(35,36)43-29-10-7-25(8-11-29)9-12-30(39)41-20-5-6-21-42-31(40)26-22-27(37)24-28(38)23-26/h7-12,22-24H,2-6,13-21,37-38H2,1H3/b12-9+
• InChIKey: SNIHCYXRXJOFTR-FMIVXFBMSA-N
• XLogP: 7.94
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate?

The IUPAC name of 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate (CID 89401257) is 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate.

What is the SMILES notation for 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate?

The canonical SMILES for 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate is CCCCCC12CCC(C(F)(F)Oc3ccc(/C=C/C(=O)OCCCCOC(=O)c4cc(N)cc(N)c4)cc3)(CC1)CC2.

What is the InChIKey of 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate?

The InChIKey is SNIHCYXRXJOFTR-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H44F2N2O5/c1-2-3-4-13-32-14-17-33(18-15-32,19-16-32)34(35,36)43-29-10-7-25(8-11-29)9-12-30(39)41-20-5-6-21-42-31(40)26-22-27(37)24-28(38)23-26/h7-12,22-24H,2-6,13-21,37-38H2,1H3/b12-9+.

What are the key properties of 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate?

4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate has a molecular weight of 598.73 g/mol, XLogP of 7.94, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate is sourced from PubChem (CID 89401257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).